ChemSpider 2D Image | (2E)-2-hexenal propylene glycol acetal | C9H16O2

(2E)-2-hexenal propylene glycol acetal

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID4521199
  • Double-bond stereo - Double-bond stereo


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-hexenal propylene glycol acetal
1,3-Dioxolane, 4-methyl-2-(1-pentenyl)-, (E)-
1,3-Dioxolane, 4-methyl-2-[(1E)-1-penten-1-yl]- [ACD/Index Name]
2-HEXENAL PROPYLENE GLYCOL ACETAL, (2E)-
302-121-7 [EINECS]
4-Methyl-2-[(1E)-1-penten-1-yl]-1,3-dioxolan [German] [ACD/IUPAC Name]
4-Methyl-2-[(1E)-1-penten-1-yl]-1,3-dioxolane [ACD/IUPAC Name]
4-Méthyl-2-[(1E)-1-pentén-1-yl]-1,3-dioxolane [French] [ACD/IUPAC Name]
94089-21-1 [RN]
(±)-trans- and cis-2-Hexenal propylene glycol acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:ZBS49DF5S4 [DBID]
ZBS49DF5S4 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 185.3±25.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 59.9±18.7 °C
Index of Refraction: 1.497
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.55
ACD/KOC (pH 5.5): 200.54
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.55
ACD/KOC (pH 7.4): 200.54
Polar Surface Area: 18 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 159.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  808.4
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2587.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0869
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2915
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  52.7 Pa (0.395 mm Hg)
  Log Koa (Koawin est  ): 4.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-008 
       Octanol/air (Koa) model:  1.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-006 
       Mackay model           :  4.56E-006 
       Octanol/air (Koa) model:  8.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3772 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.9772 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.659 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.054 (BCF = 11.31)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.115  hours
    Half-Life from Model Lake :      193.3  hours   (8.055 days)

 Removal In Wastewater Treatment:
    Total removal:               7.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                5.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           1.29         1000       
   Water     27.7            360          1000       
   Soil      72              720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 356 hr




                    

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